# Advances in Computational Mechanics by Grant Steven, Qing Li, Zhongpu Zhang

By Grant Steven, Qing Li, Zhongpu Zhang

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The Au(111) substrate is modelled by a closed packed FCC atomic structure with 4 layers of fixed gold atoms in the Z direction (surface normal). 288 nm. 495nm in the lateral (XY) directions. In our system, as shown in Figure1b, for a C15 SAM, a single chain consists of head, tail and end groups. 244 nm. The monolayer molecules on the gold substrate had their sulphur head groups arranged in a hexagonal (√3×√3)R30° structure relative to the underlying Au(111) lattice. 5 nm between the grafting positions.

A. ) Texture and Anisotropy of Polycrystals Iii, 2010, pp. 63-68. Applied Mechanics and Materials Vol. A. edu Keywords: Molecular dynamics; Dislocation-loop glide; Multi-scale modeling; Plastic deformation; Grain boundary penetrability; coincidence site lattice; non-Schmid Abstract. 0e-15 seconds). Understanding the fundamental thresholds for plasticity at atomic and nano/meso scales requires rigorous testing, which cannot be feasibly achieved with current experimental methods. Hence, computer simulation-based investigations are extremely valuable.

5). The non-linear stress relaxation observed in Fig. 4B and 4D is thought to arise due to heterogeneous stresses which are stored within the bulk crystal and within the GB itself. Near the end of the Σ13 GB stress curve in Fig. 4D, a small reversal was observed in the stress relaxation. This could correspond with prior results that suggest that GBs cause an energy barrier, inhibiting strain reversibility in FCC metals [1]. Simulation case 2: Metastable Σ5 GBs- relax strain Upon equilibration to 300K and ~0 Bar, this study discovered that the trends in static GB energy were not maintained and, in fact, the minimum static energy GB had a higher equilibrated GB energy than many of the metastable GBs.